Wilforlide A

C₃₀H₄₆O₃CAS 84104-71-2454.70 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Lactone

Properties

Molecular formula: C₃₀H₄₆O₃
Molar mass: 454.70 g/mol
Exact mass: 454.3447 Da
Melting point: 318–320 °C
logP: 6.68Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: S, R, R, S, S, S, R, S, R, Rin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H330 Fatal if inhaled100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P271, P280, P284, P301+P316, P304+P340, P316, P318, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

84104-71-2

SMILES

CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

InChIKey

HHQJBWYXBWOFJY-YLXTXNMFSA-N

InChI

InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Olean-12-en-29-oic acid, 3,22-dihydroxy-, γ-lactone, (3β,20α,22α)-
4,2-(Epoxymethano)picene, olean-12-en-29-oic acid deriv.
Abruslactone A
Regelide
(-)-Abruslactone A

Work with Wilforlide A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl oleanolate1724-17-064 % similar Beta-amyrin559-70-661 % similar Oleanolic acid508-02-159 % similar (+)-Erythrodiol545-48-258 % similar Echinocystic acid510-30-555 % similar Amyrin638-95-954 % similar Ursolic acid77-52-153 % similar Soyasapogenol B595-15-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Oleanonic acid17990-42-0 Elemonic acid28282-25-9 (+)-Betulonic acid4481-62-3 Ursonic acid6246-46-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook